First-principles calculations and experimental studies of Sn-Zn alloys as negative electrode materials for lithium-ion batteries

稀有金属（英文版）, 2011, 30(2): 160-165. doi: 10.1007/s12598-011-0217-5

^1, , ^2, , ^3, , ^4, , ^5,

1.Laboratory of Quantum Information Technology,School of Physics and Telecommunication Engineering,South China Normal University,Guangzhou 510006.China

2.Laboratory of Quantum Information Technology,School of Physics and Telecommunication Engineering,South China Normal University,Guangzhou 510006.China

3.Laboratory of Quantum Information Technology,School of Physics and Telecommunication Engineering,South China Normal University,Guangzhou 510006.China

4.Laboratory of Quantum Information Technology,School of Physics and Telecommunication Engineering,South China Normal University,Guangzhou 510006.China

5.Laboratory of Quantum Information Technology,School of Physics and Telecommunication Engineering,South China Normal University,Guangzhou 510006.China

基金项目: measurements are performed in the Testing & Analysis Center of Wuyi University SEM(NoVaTM SEM 430) ICP(ICAP6300) The authors would like to thank Dr.LI Changming and Dr.LIU Zhiping for providing friendly supports the National Nature Science Foundation of China(50771046) the Foundation from Department of Education of Guangdong Province(C10179)

First-principles calculations and experimental studies of Sn-Zn alloys as negative electrode materials for lithium-ion batteries

RU Qiang ^1, , PENG Wei ^2, , ZHANG Zhiwen ^3, , HU Shejun ^4, , LI Yanling ^5,

1.Laboratory of Quantum Information Technology,School of Physics and Telecommunication Engineering,South China Normal University,Guangzhou 510006.China

2.Laboratory of Quantum Information Technology,School of Physics and Telecommunication Engineering,South China Normal University,Guangzhou 510006.China

3.Laboratory of Quantum Information Technology,School of Physics and Telecommunication Engineering,South China Normal University,Guangzhou 510006.China

4.Laboratory of Quantum Information Technology,School of Physics and Telecommunication Engineering,South China Normal University,Guangzhou 510006.China

5.Laboratory of Quantum Information Technology,School of Physics and Telecommunication Engineering,South China Normal University,Guangzhou 510006.China

Keywords： lithium batteries

The physical characters and electrochemical properties of various phases in a Sn-Zn electrode,such as formation energy,plateau potential,specific capacity,as well as volume expansion,were calculated by the first-principles plane-wave pseudo-potential method based on the den-sity functional theory.Sn-Zn films were also deposited on copper foils by an electroless plating technique.The actual composition and chemical characters were explored by scanning electron microscopy(SEM),X-ray diffraction(XRD),plasma atomic emission spectrometry (ICP),and constant current charge/discharge measurements(CC).The results show that separation phases with tin and zinc including a small quantity of Cu6Sn5 phase were obtained,the initial lithium insertion capacity of the Sn-Zn film was 661 mAh/g,and obvious potential pla-teaus of about 0.4 V and 0.7 V were displayed,which is in accordance with the results of theoretical calculations.The capacity of the Sn-Zn film decreased seriously with the increase of cycle number.

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First-principles calculations and experimental studies of Sn-Zn alloys as negative electrode materials for lithium-ion batteries

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